Pregled bibliografske jedinice broj: 717018
Stochastic Search for Isomers of 2-butyl Cation
Stochastic Search for Isomers of 2-butyl Cation // XX. Meeting of Croatian Chemists and Chemical Engineers
Zagreb, Hrvatska, 2007. (poster, domaća recenzija, sažetak, znanstveni)
CROSBI ID: 717018 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Stochastic Search for Isomers of 2-butyl Cation
Autori
Vrček, Valerije ; Gjuranović, Željka ; Kronja, Olga ; Saunders, Martin
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Skup
XX. Meeting of Croatian Chemists and Chemical Engineers
Mjesto i datum
Zagreb, Hrvatska, 26.02.2007. - 01.03.2007
Vrsta sudjelovanja
Poster
Vrsta recenzije
Domaća recenzija
Ključne riječi
carbocation; rearrangement; computational chemistry
Sažetak
A stochastic search procedure for locating energy minimum structures was applied to the sec-butyl cation. A previously unreported structure 3¢ with strong H-hyperconjugative stabilization of the carbocation center was found at several levels of theory (HF, B3LYP, and MP2). The theoretical equilibrium isotope effect (EIE) for the monodeutero isotopomer of 3 (Keq ) 1.4 ; t ) -130 °C) indicates that the new structure is likely to be largely responsible for the experimentally observed EIE
Izvorni jezik
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Ustanove:
Farmaceutsko-biokemijski fakultet, Zagreb
